potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate

C68H116KNO29S4 — CID 159180161

IUPACpotassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)CCSCCCO)CC(=O)OC(COCC(C)CC)CS(=O)(=O)O[O-].C=CC(=O)OCC(C)(COC(=O)CCSCCCO)NC(=O)OCCCOCC(C)CC.C=CC(=O)OCC(C)(COC(=O)CSCCCO)CC(=O)OC(C)COC(=O)C(C)(C)CC.[K+]
InChIInChI=1S/C23H40O12S2.C23H38O9S.C22H39NO8S.K/c1-5-18(3)13-31-14-19(15-37(29,30)35-28)34-22(27)12-23(4,16-32-20(25)6-2)17-33-21(26)8-11-36-10-7-9-24;1-7-18(25)30-15-23(6,16-31-20(27)14-33-11-9-10-24)12-19(26)32-17(3)13-29-21(28)22(4,5)8-2;1-5-18(3)15-28-11-8-12-29-21(27)23-22(4,16-30-19(25)6-2)17-31-20(26)9-14-32-13-7-10-24;/h6,18-19,24,28H,2,5,7-17H2,1,3-4H3;7,17,24H,1,8-16H2,2-6H3;6,18,24H,2,5,7-17H2,1,3-4H3,(H,23,27);/q;;;+1/p-1
InChIKeyKMUAFNHZLJTRKV-UHFFFAOYSA-M
MW1579.02 g/mol
LogP3.15
Rot. Bonds58

About potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate

potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate (PubChem CID 159180161) has the molecular formula C68H116KNO29S4 and a molecular weight of 1579.02 g/mol. Its IUPAC name is potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate.

Molecular Properties

Compound Namepotassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate
PubChem CID159180161
Molecular FormulaC68H116KNO29S4
Molecular Weight1579.02 g/mol
Exact Mass1577.62
IUPAC Namepotassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate
SMILESC=CC(=O)OCC(C)(COC(=O)CCSCCCO)CC(=O)OC(COCC(C)CC)CS(=O)(=O)O[O-].C=CC(=O)OCC(C)(COC(=O)CCSCCCO)NC(=O)OCCCOCC(C)CC.C=CC(=O)OCC(C)(COC(=O)CSCCCO)CC(=O)OC(C)COC(=O)C(C)(C)CC.[K+]
InChIInChI=1S/C23H40O12S2.C23H38O9S.C22H39NO8S.K/c1-5-18(3)13-31-14-19(15-37(29,30)35-28)34-22(27)12-23(4,16-32-20(25)6-2)17-33-21(26)8-11-36-10-7-9-24;1-7-18(25)30-15-23(6,16-31-20(27)14-33-11-9-10-24)12-19(26)32-17(3)13-29-21(28)22(4,5)8-2;1-5-18(3)15-28-11-8-12-29-21(27)23-22(4,16-30-19(25)6-2)17-31-20(26)9-14-32-13-7-10-24;/h6,18-19,24,28H,2,5,7-17H2,1,3-4H3;7,17,24H,1,8-16H2,2-6H3;6,18,24H,2,5,7-17H2,1,3-4H3,(H,23,27);/q;;;+1/p-1
InChIKeyKMUAFNHZLJTRKV-UHFFFAOYSA-M
XLogP3.15
TPSA420.61 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds58
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.02
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate?
The IUPAC name of potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate (CID 159180161) is potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate.
What is the SMILES notation for potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate?
The canonical SMILES for potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate is C=CC(=O)OCC(C)(COC(=O)CCSCCCO)CC(=O)OC(COCC(C)CC)CS(=O)(=O)O[O-].C=CC(=O)OCC(C)(COC(=O)CCSCCCO)NC(=O)OCCCOCC(C)CC.C=CC(=O)OCC(C)(COC(=O)CSCCCO)CC(=O)OC(C)COC(=O)C(C)(C)CC.[K+].
What is the InChIKey of potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate?
The InChIKey is KMUAFNHZLJTRKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40O12S2.C23H38O9S.C22H39NO8S.K/c1-5-18(3)13-31-14-19(15-37(29,30)35-28)34-22(27)12-23(4,16-32-20(25)6-2)17-33-21(26)8-11-36-10-7-9-24;1-7-18(25)30-15-23(6,16-31-20(27)14-33-11-9-10-24)12-19(26)32-17(3)13-29-21(28)22(4,5)8-2;1-5-18(3)15-28-11-8-12-29-21(27)23-22(4,16-30-19(25)6-2)17-31-20(26)9-14-32-13-7-10-24;/h6,18-19,24,28H,2,5,7-17H2,1,3-4H3;7,17,24H,1,8-16H2,2-6H3;6,18,24H,2,5,7-17H2,1,3-4H3,(H,23,27);/q;;;+1/p-1.
What are the key properties of potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate?
potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate has a molecular weight of 1579.02 g/mol, XLogP of 3.15, 58 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-[[2-(3-hydroxypropylsulfanyl)acetyl]oxymethyl]-3-methyl-4-prop-2-enoyloxybutanoate;2-[3-[3-(3-hydroxypropylsulfanyl)propanoyloxymethyl]-3-methyl-4-prop-2-enoyloxybutanoyl]oxy-3-(2-methylbutoxy)propane-1-sulfonoperoxoate;[2-methyl-2-[3-(2-methylbutoxy)propoxycarbonylamino]-3-prop-2-enoyloxypropyl] 3-(3-hydroxypropylsulfanyl)propanoate is sourced from PubChem (CID 159180161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).